First-Principles Simulation of Structural, Electronic and Optical Properties of Cerium Trisulfide (Ce 2 S 3 ) Compound
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https://doi.org/10.1007/s11664-020-08478-z 2020 The Minerals, Metals & Materials Society
ASIAN CONSORTIUM ACCMS–INTERNATIONAL CONFERENCE ICMG 2020
First-Principles Simulation of Structural, Electronic and Optical Properties of Cerium Trisulfide (Ce2S3) Compound R.M. ARIF KHALIL,1,6 MUHAMMAD IQBAL HUSSAIN,1,2 MUHAMMAD IMRAN,3 FAYYAZ HUSSAIN,1,7 NYLA SAEED,1 G. MURTAZA,4 ANWAR MANZOOR RANA,1 and CHANDRESWAR MAHATA5 1.—Materials Simulation Research Laboratory (MSRL), Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan. 2.—Department of Physics, University of Education, Lahore 54000, Pakistan. 3.—Department of Physics, Govt. College University Faisalabad, Faisalabad, Pakistan. 4.—Centre for Advanced Studies in Physics, G. C. University Lahore, Lahore, Pakistan. 5.—School of Electronics Engineering, Chungbuk National University, Cheongju 28644, South Korea. 6.—e-mail: [email protected]. 7.—e-mail: [email protected]
In this work, the structural, electronic and optical properties of Ce2S3 compound have been explored using CASTEP simulation code. We explore the crystal structure, lattice parameters, electronic band structure, the total density of states (TDOS), the partial density of states (PDOS) and the optical functions of the Ce2S3 compound using first-principles simulation based on density functional theory (DFT). The orthorhombic crystal structure with space group (Pnma) of Ce2S3 is stable both chemically and structurally. The lattice parameters of this compound are obtained by the optimization method. ˚ , b = 4.10 A ˚ and The lattice parameters measured in this study (a = 7.53 A ˚ ) indicate excellent agreement with experimental and previous c = 15.73 A theoretical results. The electronic properties are investigated using Perdew– Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and GGA observe U approaches within DFT employing CASTEP code. The energy bandgap value reported in this study (Eg = 0.76 eV) is comparable to the previous theoretical value. This energy bandgap value shows that Ce2S3 belongs to the semiconductor category. The frequency-dependent dielectric function and some optical properties such as reflectivity, absorption coefficient, optical dielectric constant, optical conductivity and the energy loss function have also been calculated in the present work. The optical reflectivity is noted to be maximum in the ultraviolet region of the electromagnetic spectrum. Key words: Crystal structure, electronic bandgap, Ce2S3 compound, PBE-GGA, optical properties
INTRODUCTION
(Received June 17, 2020; accepted September 9, 2020)
Eastman et al.1 and Flahaut et al.2 reported that sesquisulfide compounds (e.g. Ce2S3) have more than one phase. Ce2S3 exists as a, b and c phases, and researchers are attracted to them because of their superior physical, thermal, mechanical and electronic properties, together with better optical
Arif Khalil, M. I. Hussain, Imran, F. Hussain, Saeed, Murtaza, Rana, and Mahata
stability and electrical conductivity.3–5 However, tr
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